3-Chloro-4'-(ethylthio)benzophenone

Introduction

CAS No. :	844884-99-7	MDL No. :	MFCD06201493
Formula :	C15H13ClOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXECCTFHEDCJGL-UHFFFAOYSA-N
M.W :	276.78	Pubchem ID :	2757528
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.85
TPSA :	42.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	4.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00448 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00113 mg/ml ; 0.00000407 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000115 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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